15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin

C69H79BrN4 — CID 10235241

IUPAC15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4ccc(CBr)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C69H79BrN4/c1-64(2,3)46-31-43(32-47(37-46)65(4,5)6)61-54-25-23-52(71-54)60(42-21-19-41(40-70)20-22-42)53-24-26-55(72-53)62(44-33-48(66(7,8)9)38-49(34-44)67(10,11)12)57-28-30-59(74-57)63(58-29-27-56(61)73-58)45-35-50(68(13,14)15)39-51(36-45)69(16,17)18/h19-39,73-74H,40H2,1-18H3/b60-52-,60-53-,61-54-,61-56-,62-55-,62-57-,63-58-,63-59-
InChIKeyLOUYQFVXIWGPQV-SWPMMZLJSA-N
MW1044.32 g/mol
LogP20.00
Rot. Bonds5

About 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin

15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin (PubChem CID 10235241) has the molecular formula C69H79BrN4 and a molecular weight of 1044.32 g/mol. Its IUPAC name is 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
PubChem CID10235241
Molecular FormulaC69H79BrN4
Molecular Weight1044.32 g/mol
Exact Mass1042.55
IUPAC Name15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4ccc(CBr)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C69H79BrN4/c1-64(2,3)46-31-43(32-47(37-46)65(4,5)6)61-54-25-23-52(71-54)60(42-21-19-41(40-70)20-22-42)53-24-26-55(72-53)62(44-33-48(66(7,8)9)38-49(34-44)67(10,11)12)57-28-30-59(74-57)63(58-29-27-56(61)73-58)45-35-50(68(13,14)15)39-51(36-45)69(16,17)18/h19-39,73-74H,40H2,1-18H3/b60-52-,60-53-,61-54-,61-56-,62-55-,62-57-,63-58-,63-59-
InChIKeyLOUYQFVXIWGPQV-SWPMMZLJSA-N
XLogP20.00
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.32
LogP ≤ 520.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
CID 102263484
CID 102263484
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
(4-bromophenyl)-[4-[20-[4-[(4-bromophenyl)diazenyl]phenyl]-10,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]diazene
CID 137158184
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene
CID 132540943

Frequently Asked Questions

What is the IUPAC name of 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin (CID 10235241) is 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin is CC(C)(C)c1cc(-c2c3nc(c(-c4ccc(CBr)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin?
The InChIKey is LOUYQFVXIWGPQV-SWPMMZLJSA-N. The full InChI is InChI=1S/C69H79BrN4/c1-64(2,3)46-31-43(32-47(37-46)65(4,5)6)61-54-25-23-52(71-54)60(42-21-19-41(40-70)20-22-42)53-24-26-55(72-53)62(44-33-48(66(7,8)9)38-49(34-44)67(10,11)12)57-28-30-59(74-57)63(58-29-27-56(61)73-58)45-35-50(68(13,14)15)39-51(36-45)69(16,17)18/h19-39,73-74H,40H2,1-18H3/b60-52-,60-53-,61-54-,61-56-,62-55-,62-57-,63-58-,63-59-.
What are the key properties of 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin?
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin has a molecular weight of 1044.32 g/mol, XLogP of 20.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 10235241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).